MMsINC Database Search


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MMsINC code: MMs03463130

Type: Neutral
Formula: C₂₁H₂₆O₃S

SMILES:

S(C(CC(C)C)C=1C(OC(=CC=1O)c1ccccc1)=O)C1CCCC1

InChI:

InChI=1/C21H26O3S/c1-14(2)12-19(25-16-10-6-7-11-16)20-17(22)13-18(24-21(20)23)15-8-4-3-5-9-15/h3-5,8-9,13-14,16,19,22H,6-7,10-12H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0535 kcal/mol

Physical Properties
Molecular Weight: 358.502 g/mol	logS: -6.50374	SlogP: 5.4869	Reactive groups: 0

Topological Properties
Globularity: 0.164554	Sterimol/B1: 2.22838	Sterimol/B2: 3.51937	Sterimol/B3: 4.95789
Sterimol/B4: 11.1088	Sterimol/L: 15.3209

Surface and Volume Properties
Accessible surface: 619.306	Positive charged surface: 401.288	Negative charged surface: 218.018	Volume: 357.125
Hydrophobic surface: 501.705	Hydrophilic surface: 117.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.